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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2022 | SSMnpdp-TS18b | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5127697; Eh | |||
 | 10-Feb-2019 | I1__AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 10-Feb-2019 | V_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 28-Jul-2022 | hexanoic-TS_carb-gamma-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2623944; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-gamma-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2587802; Eh | |||
 | 10-Feb-2019 | I3_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 10-Feb-2019 | I2_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 10-Feb-2019 | K_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 10-Feb-2019 | I4_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 21-May-2019 | TS_A3A4P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4296763; Eh |
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Subject
Date issued
- 12 2023
Calculation type
Method
- 54 UCAM-B3LYP
- 14 RBLYP
- 14 UM06L
- 12 RMP2-Full
- 12 RPBE1PBE
- 12 UPBE1PBE
- 9 RBP86
- 8 RrevTPSSrevTPSS
- 8 UM06
- 7 UBP86
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